Dissociative adsorption of N2 on W(110) : theoretical study of the dependence on the incidence angle.

M. ALDUCIN, R. DÍEZ MUIÑO, H.F. BUSNENGO, Y A. SALIN.

Paris, Francia

Conferencia; 24th European Conference on Surface Science (ECOSS 24); 2006

ECOS

The dissociative adsorption of N2 on W(110) is studied using classical dynamics on a six-dimensional potential energy surface obtained from density functional theory calculations. Two distinct channels are identified in the dissociation process: a direct one and an indirect one. It is shown that the direct channel is inhibited for low energy molecules (Ei < 400 meV) and low incidence angles. The indirect channel includes long-lasting dynamic trapping of the molecule at the surface before dissociation. The dependence of the sticking coefficient on the initial incidence angle is analyzed. The theoretical results compare well with values measured using molecular beam techniques.